4-tert-butyl-17-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8-(4-tert-butylphenyl)-14-dibenzothiophen-4-yl-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C63H66BN3S — CID 163761766

About 4-tert-butyl-17-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8-(4-tert-butylphenyl)-14-dibenzothiophen-4-yl-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

4-tert-butyl-17-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8-(4-tert-butylphenyl)-14-dibenzothiophen-4-yl-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 163761766) has the molecular formula C63H66BN3S and a molecular weight of 908.12 g/mol. Its IUPAC name is 4-tert-butyl-17-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8-(4-tert-butylphenyl)-14-dibenzothiophen-4-yl-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 4-tert-butyl-17-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8-(4-tert-butylphenyl)-14-dibenzothiophen-4-yl-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 163761766
• Molecular Formula: C63H66BN3S
• Molecular Weight: 908.12 g/mol
• Exact Mass: 907.51
• IUPAC Name: 4-tert-butyl-17-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8-(4-tert-butylphenyl)-14-dibenzothiophen-4-yl-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1cccc4c1sc1ccccc14)c1cc(N4c5ccc(C(C)(C)C)cc5C5(C)CCCCC45C)ccc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C63H66BN3S/c1-39-34-54-57-55(35-39)66(52-20-17-19-46-45-18-13-14-21-56(45)68-58(46)52)53-38-44(67-50-30-24-41(60(5,6)7)36-47(50)62(11)32-15-16-33-63(62,67)12)28-29-48(53)64(57)49-37-42(61(8,9)10)25-31-51(49)65(54)43-26-22-40(23-27-43)59(2,3)4/h13-14,17-31,34-38H,15-16,32-33H2,1-12H3
• InChIKey: LYTSXEQETSFUGG-UHFFFAOYSA-N
• XLogP: 16.08
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.12
LogP ≤ 5	16.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-17-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8-(4-tert-butylphenyl)-14-dibenzothiophen-4-yl-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 4-tert-butyl-17-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8-(4-tert-butylphenyl)-14-dibenzothiophen-4-yl-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 163761766) is 4-tert-butyl-17-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8-(4-tert-butylphenyl)-14-dibenzothiophen-4-yl-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 4-tert-butyl-17-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8-(4-tert-butylphenyl)-14-dibenzothiophen-4-yl-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 4-tert-butyl-17-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8-(4-tert-butylphenyl)-14-dibenzothiophen-4-yl-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is Cc1cc2c3c(c1)N(c1cccc4c1sc1ccccc14)c1cc(N4c5ccc(C(C)(C)C)cc5C5(C)CCCCC45C)ccc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 4-tert-butyl-17-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8-(4-tert-butylphenyl)-14-dibenzothiophen-4-yl-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is LYTSXEQETSFUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H66BN3S/c1-39-34-54-57-55(35-39)66(52-20-17-19-46-45-18-13-14-21-56(45)68-58(46)52)53-38-44(67-50-30-24-41(60(5,6)7)36-47(50)62(11)32-15-16-33-63(62,67)12)28-29-48(53)64(57)49-37-42(61(8,9)10)25-31-51(49)65(54)43-26-22-40(23-27-43)59(2,3)4/h13-14,17-31,34-38H,15-16,32-33H2,1-12H3.

What are the key properties of 4-tert-butyl-17-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8-(4-tert-butylphenyl)-14-dibenzothiophen-4-yl-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

4-tert-butyl-17-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8-(4-tert-butylphenyl)-14-dibenzothiophen-4-yl-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 908.12 g/mol, XLogP of 16.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-17-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8-(4-tert-butylphenyl)-14-dibenzothiophen-4-yl-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 163761766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).